Information card for entry 2001416

Structure parameters

• Chemical name: 3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl}- 6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• Formula: C23 H27 F N4 O2
• Calculated formula: C23 H27 F N4 O2
• SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• Title of publication: Structure of 3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl}-6,7,8,9-tetrahydro-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one (risperidone)
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1698 - 1700
• a: 14.24 ± 0.01 Å
• b: 9.767 ± 0.007 Å
• c: 16.59 ± 0.01 Å
• α: 90°
• β: 113.74 ± 0.06°
• γ: 90°
• Cell volume: 2112 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.0635
• Goodness-of-fit parameter for significantly intense reflections: 1.53
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No